19-hydroxy-19-(1-hydroxyethyl)heptatriacontane-18,20-dione

C39H76O4 — CID 143197278

IUPAC19-hydroxy-19-(1-hydroxyethyl)heptatriacontane-18,20-dione
SMILESCCCCCCCCCCCCCCCCCC(=O)C(O)(C(=O)CCCCCCCCCCCCCCCCC)C(C)O
InChIInChI=1S/C39H76O4/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-37(41)39(43,36(3)40)38(42)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h36,40,43H,4-35H2,1-3H3
InChIKeyFRUUEBJQDZLYCB-UHFFFAOYSA-N
MW609.03 g/mol
LogP11.76
Rot. Bonds35

About 19-hydroxy-19-(1-hydroxyethyl)heptatriacontane-18,20-dione

19-hydroxy-19-(1-hydroxyethyl)heptatriacontane-18,20-dione (PubChem CID 143197278) has the molecular formula C39H76O4 and a molecular weight of 609.03 g/mol. Its IUPAC name is 19-hydroxy-19-(1-hydroxyethyl)heptatriacontane-18,20-dione.

Molecular Properties

Compound Name19-hydroxy-19-(1-hydroxyethyl)heptatriacontane-18,20-dione
PubChem CID143197278
Molecular FormulaC39H76O4
Molecular Weight609.03 g/mol
Exact Mass608.57
IUPAC Name19-hydroxy-19-(1-hydroxyethyl)heptatriacontane-18,20-dione
SMILESCCCCCCCCCCCCCCCCCC(=O)C(O)(C(=O)CCCCCCCCCCCCCCCCC)C(C)O
InChIInChI=1S/C39H76O4/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-37(41)39(43,36(3)40)38(42)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h36,40,43H,4-35H2,1-3H3
InChIKeyFRUUEBJQDZLYCB-UHFFFAOYSA-N
XLogP11.76
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds35
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.03
LogP ≤ 511.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

19-(1-hydroxyethyl)-19-octadecanoylheptatriacontane-18,20-dione
CID 140562596
15-(1,2-dihydroxyethyl)-15-hydroxyhentriacontane-14,16-dione
CID 54078190
18-[(1S)-1,2-dihydroxyethyl]-18-hydroxypentatriacontane-17,19-dione
CID 90718850
9-[(1S)-1,2-dihydroxyethyl]-9-hydroxyheptadecane-8,10-dione
CID 22880298
13-[(1S)-1,2-dihydroxyethyl]-13-hydroxypentacosane-12,14-dione
CID 90924429
(2S,3R)-2,3-dihydroxy-3-methylnonan-4-one
CID 129353686
8-heptanoyl-8,9,10-trihydroxyheptadecane-7,11-dione
CID 153455819
2-hydroxy-3-oxo-2-(1,2,3,4-tetrahydroxybutyl)tetradecanoic acid
CID 174513218
19-heptadecanoyl-18,19,20-trihydroxyheptatriacontane-17,21-dione
CID 88510865
15,16-dihydroxy-15-(1-hydroxy-2-oxotridecyl)triacontane-14,17-dione
CID 87430061
16-dodecanoyl-15,16,17-trihydroxyhentriacontane-14,18-dione
CID 18510098
(6Z,9Z,20S,21S,22S,23S,33Z,36Z)-19,20,21,22,23,24-hexahydroxy-19,24-bis[(9Z,12Z)-octadeca-9,12-dienoyl]dotetraconta-6,9,33,36-tetraene-18,25-dione
CID 140810753

Frequently Asked Questions

What is the IUPAC name of 19-hydroxy-19-(1-hydroxyethyl)heptatriacontane-18,20-dione?
The IUPAC name of 19-hydroxy-19-(1-hydroxyethyl)heptatriacontane-18,20-dione (CID 143197278) is 19-hydroxy-19-(1-hydroxyethyl)heptatriacontane-18,20-dione.
What is the SMILES notation for 19-hydroxy-19-(1-hydroxyethyl)heptatriacontane-18,20-dione?
The canonical SMILES for 19-hydroxy-19-(1-hydroxyethyl)heptatriacontane-18,20-dione is CCCCCCCCCCCCCCCCCC(=O)C(O)(C(=O)CCCCCCCCCCCCCCCCC)C(C)O.
What is the InChIKey of 19-hydroxy-19-(1-hydroxyethyl)heptatriacontane-18,20-dione?
The InChIKey is FRUUEBJQDZLYCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H76O4/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-37(41)39(43,36(3)40)38(42)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h36,40,43H,4-35H2,1-3H3.
What are the key properties of 19-hydroxy-19-(1-hydroxyethyl)heptatriacontane-18,20-dione?
19-hydroxy-19-(1-hydroxyethyl)heptatriacontane-18,20-dione has a molecular weight of 609.03 g/mol, XLogP of 11.76, 35 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 19-hydroxy-19-(1-hydroxyethyl)heptatriacontane-18,20-dione is sourced from PubChem (CID 143197278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).